Entering Link 1 = C:\G09W\l1.exe PID= 3448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\15_anti_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.30308 0.72471 1.26909 H -2.01387 0.94955 0.26375 H -3.32477 0.83156 1.56848 C 0.09511 0.15086 1.7323 H 0.3156 0.85607 0.95837 H 0.73352 0.3314 2.57179 C 0.32941 -1.27771 1.20705 H -0.309 -1.45824 0.36756 H 0.10892 -1.98291 1.98098 C 1.79988 -1.43148 0.77615 C 2.16617 -1.14673 -0.49716 H 2.53236 -1.76315 1.4821 H 3.18786 -1.25357 -0.79655 H 1.43369 -0.81506 -1.20311 C -1.37536 0.30464 2.1632 H -1.66457 0.07981 3.16854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(7,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(7,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -0.0001 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -60.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,7,10) 60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 180.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 60.0 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -60.0 estimate D2E/DX2 ! ! D11 D(15,4,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 30.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -150.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 150.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -30.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -90.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 90.0 estimate D2E/DX2 ! ! D20 D(4,7,10,11) -90.0 estimate D2E/DX2 ! ! D21 D(4,7,10,12) 90.0 estimate D2E/DX2 ! ! D22 D(8,7,10,11) 30.0 estimate D2E/DX2 ! ! D23 D(8,7,10,12) -150.0 estimate D2E/DX2 ! ! D24 D(9,7,10,11) 150.0 estimate D2E/DX2 ! ! D25 D(9,7,10,12) -30.0 estimate D2E/DX2 ! ! D26 D(7,10,11,13) 179.9999 estimate D2E/DX2 ! ! D27 D(7,10,11,14) -0.0002 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -0.0001 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303077 0.724714 1.269086 2 1 0 -2.013869 0.949546 0.263745 3 1 0 -3.324767 0.831556 1.568477 4 6 0 0.095111 0.150864 1.732299 5 1 0 0.315599 0.856069 0.958367 6 1 0 0.733522 0.331396 2.571787 7 6 0 0.329407 -1.277707 1.207048 8 1 0 -0.309004 -1.458239 0.367561 9 1 0 0.108919 -1.982912 1.980981 10 6 0 1.799876 -1.431481 0.776147 11 6 0 2.166169 -1.146726 -0.497160 12 1 0 2.532358 -1.763152 1.482097 13 1 0 3.187859 -1.253568 -0.796551 14 1 0 1.433687 -0.815058 -1.203110 15 6 0 -1.375358 0.304638 2.163200 16 1 0 -1.664565 0.079809 3.168541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 2.640315 2.432623 3.691219 1.070000 0.000000 6 H 3.327561 3.641061 4.210284 1.070000 1.747303 7 C 3.308098 3.367702 4.234691 1.540000 2.148263 8 H 3.091012 2.952079 3.972428 2.148263 2.468846 9 H 3.695370 4.006799 4.458877 2.148263 3.024610 10 C 4.661157 4.525096 5.657834 2.514809 2.732978 11 C 5.157138 4.737726 6.191190 3.308098 3.091012 12 H 5.442084 5.432429 6.406705 3.109057 3.471114 13 H 6.191190 5.747687 7.235702 4.234690 3.972428 14 H 4.737726 4.141392 5.747687 3.367702 2.952078 15 C 1.355200 2.105120 2.105120 1.540000 2.148263 16 H 2.105120 3.052261 2.425200 2.272510 3.067328 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.024610 1.070000 0.000000 9 H 2.468846 1.070000 1.747303 0.000000 10 C 2.732978 1.540000 2.148263 2.148263 0.000000 11 C 3.695370 2.509019 2.640315 3.327561 1.355200 12 H 2.968226 2.272510 3.067328 2.483995 1.070000 13 H 4.458877 3.490808 3.691219 4.210285 2.105120 14 H 4.006798 2.691159 2.432624 3.641061 2.105120 15 C 2.148263 2.514809 2.732978 2.732978 3.875582 16 H 2.483995 3.109057 3.471114 2.968226 4.473243 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 2.425200 0.000000 14 H 1.070000 3.052261 1.853294 0.000000 15 C 4.661157 4.473243 5.657833 4.525096 0.000000 16 H 5.442084 4.884134 6.406705 5.432429 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725963 2.474267 0.765416 2 1 0 -0.725967 1.939267 1.692063 3 1 0 -0.725962 3.544267 0.765416 4 6 0 -0.725963 0.256667 -0.408222 5 1 0 -1.230366 -0.100000 0.465430 6 1 0 -1.230366 -0.100000 -1.281873 7 6 0 0.725963 -0.256667 -0.408222 8 1 0 1.230366 0.100000 0.465430 9 1 0 1.230366 0.100000 -1.281873 10 6 0 0.725963 -1.796667 -0.408222 11 6 0 0.725963 -2.474267 0.765416 12 1 0 0.725963 -2.331667 -1.334869 13 1 0 0.725962 -3.544267 0.765416 14 1 0 0.725967 -1.939267 1.692063 15 6 0 -0.725963 1.796667 -0.408222 16 1 0 -0.725963 2.331667 -1.334869 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446141 1.5936742 1.4954342 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4362330056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.682884882 A.U. after 11 cycles Convg = 0.9203D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223073 0.400249 0.394232 -0.089702 -0.000172 0.002638 2 H 0.400249 0.464464 -0.018955 -0.001864 0.001525 0.000056 3 H 0.394232 -0.018955 0.462834 0.002488 0.000048 -0.000053 4 C -0.089702 -0.001864 0.002488 5.465607 0.391887 0.386533 5 H -0.000172 0.001525 0.000048 0.391887 0.477211 -0.021040 6 H 0.002638 0.000056 -0.000053 0.386533 -0.021040 0.498327 7 C -0.000082 0.000286 -0.000052 0.228290 -0.045111 -0.046543 8 H 0.002427 0.000377 -0.000018 -0.045111 -0.000947 0.003062 9 H 0.000384 0.000007 -0.000002 -0.046543 0.003062 -0.000972 10 C -0.000032 -0.000012 0.000001 -0.089798 -0.000672 0.000140 11 C -0.000003 0.000000 0.000000 -0.000082 0.002427 0.000384 12 H 0.000000 0.000000 0.000000 0.001050 0.000086 0.000375 13 H 0.000000 0.000000 0.000000 -0.000052 -0.000018 -0.000002 14 H 0.000000 0.000011 0.000000 0.000286 0.000377 0.000007 15 C 0.526405 -0.054391 -0.050294 0.272101 -0.043478 -0.042695 16 H -0.039494 0.001986 -0.001327 -0.030577 0.001545 -0.001220 7 8 9 10 11 12 1 C -0.000082 0.002427 0.000384 -0.000032 -0.000003 0.000000 2 H 0.000286 0.000377 0.000007 -0.000012 0.000000 0.000000 3 H -0.000052 -0.000018 -0.000002 0.000001 0.000000 0.000000 4 C 0.228290 -0.045111 -0.046543 -0.089798 -0.000082 0.001050 5 H -0.045111 -0.000947 0.003062 -0.000672 0.002427 0.000086 6 H -0.046543 0.003062 -0.000972 0.000140 0.000384 0.000375 7 C 5.465607 0.391887 0.386533 0.272101 -0.089702 -0.030577 8 H 0.391887 0.477211 -0.021040 -0.043478 -0.000172 0.001545 9 H 0.386533 -0.021040 0.498327 -0.042695 0.002638 -0.001220 10 C 0.272101 -0.043478 -0.042695 5.308190 0.526405 0.399335 11 C -0.089702 -0.000172 0.002638 0.526405 5.223073 -0.039494 12 H -0.030577 0.001545 -0.001220 0.399335 -0.039494 0.445118 13 H 0.002488 0.000048 -0.000053 -0.050294 0.394232 -0.001327 14 H -0.001864 0.001525 0.000056 -0.054391 0.400249 0.001986 15 C -0.089798 -0.000672 0.000140 0.005610 -0.000032 -0.000047 16 H 0.001050 0.000086 0.000375 -0.000047 0.000000 0.000001 13 14 15 16 1 C 0.000000 0.000000 0.526405 -0.039494 2 H 0.000000 0.000011 -0.054391 0.001986 3 H 0.000000 0.000000 -0.050294 -0.001327 4 C -0.000052 0.000286 0.272101 -0.030577 5 H -0.000018 0.000377 -0.043478 0.001545 6 H -0.000002 0.000007 -0.042695 -0.001220 7 C 0.002488 -0.001864 -0.089798 0.001050 8 H 0.000048 0.001525 -0.000672 0.000086 9 H -0.000053 0.000056 0.000140 0.000375 10 C -0.050294 -0.054391 0.005610 -0.000047 11 C 0.394232 0.400249 -0.000032 0.000000 12 H -0.001327 0.001986 -0.000047 0.000001 13 H 0.462834 -0.018955 0.000001 0.000000 14 H -0.018955 0.464464 -0.000012 0.000000 15 C 0.000001 -0.000012 5.308190 0.399335 16 H 0.000000 0.000000 0.399335 0.445118 Mulliken atomic charges: 1 1 C -0.419923 2 H 0.206262 3 H 0.211098 4 C -0.444512 5 H 0.233269 6 H 0.221002 7 C -0.444512 8 H 0.233269 9 H 0.221002 10 C -0.230364 11 C -0.419923 12 H 0.223168 13 H 0.211098 14 H 0.206262 15 C -0.230364 16 H 0.223168 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002563 4 C 0.009759 7 C 0.009759 10 C -0.007196 11 C -0.002563 15 C -0.007196 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3465 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9963 YY= -38.2037 ZZ= -35.8416 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9824 YY= 0.8101 ZZ= 3.1723 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1214 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3270 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8065 XYZ= 0.6305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9134 YYYY= -760.3308 ZZZZ= -145.8787 XXXY= 149.3619 XXXZ= 0.0000 YYYX= 119.4113 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -190.4656 XXZZ= -55.4244 YYZZ= -153.2741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 39.5910 N-N= 2.144362330056D+02 E-N=-9.669756305948D+02 KE= 2.311256363818D+02 Symmetry A KE= 1.168522170100D+02 Symmetry B KE= 1.142734193718D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031703250 -0.017520420 0.040954825 2 1 -0.003553152 0.002752921 -0.002976590 3 1 -0.003453435 0.000784720 -0.004756241 4 6 -0.027783034 -0.008382423 0.012189295 5 1 0.002967380 0.005643693 -0.005256251 6 1 0.008164829 0.003259206 0.006212588 7 6 0.031192411 0.004102188 0.000972836 8 1 -0.005760272 -0.002137413 -0.005525895 9 1 -0.004954634 -0.007289381 0.006180585 10 6 -0.006883803 0.009441869 -0.052347975 11 6 -0.007469067 -0.012903900 0.052602864 12 1 -0.000150519 0.000034825 0.004422244 13 1 0.000844708 0.002490354 -0.005314926 14 1 0.001436391 -0.000095476 -0.005195307 15 6 -0.018382699 0.022278456 -0.045195054 16 1 0.002081646 -0.002459220 0.003033002 ------------------------------------------------------------------- Cartesian Forces: Max 0.052602864 RMS 0.017229966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043159428 RMS 0.008740238 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.33307717D-02 EMin= 2.36823670D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995653 RMS(Int)= 0.00213699 Iteration 2 RMS(Cart)= 0.00278569 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 ClnCor: largest displacement from symmetrization is 7.44D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R2 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R3 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R4 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R5 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R6 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R7 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R8 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R9 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R10 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R11 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R12 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R13 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R14 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R15 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 A1 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A2 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A3 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A4 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A5 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A6 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A7 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A8 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A9 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A10 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A11 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A12 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A13 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A14 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A15 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A16 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A17 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A18 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A19 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A20 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A21 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A22 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A23 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A24 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 D1 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D2 3.14159 -0.00061 0.00000 -0.00897 -0.00877 3.13282 D3 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D4 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D5 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D6 -3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D7 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D8 -3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D9 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D10 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D11 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D12 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D13 -3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D14 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D15 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D16 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D17 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D18 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D19 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D20 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D21 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D22 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D23 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D24 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D25 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D26 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D27 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D28 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D29 3.14159 -0.00061 0.00000 -0.00897 -0.00877 3.13282 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.197788 0.001800 NO RMS Displacement 0.069046 0.001200 NO Predicted change in Energy=-7.146737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331473 0.749715 1.333288 2 1 0 -2.103822 1.049441 0.328131 3 1 0 -3.352957 0.814732 1.654624 4 6 0 0.065147 0.162474 1.708760 5 1 0 0.289523 0.883385 0.934906 6 1 0 0.720631 0.353873 2.550805 7 6 0 0.343877 -1.269866 1.170773 8 1 0 -0.300199 -1.463873 0.324348 9 1 0 0.107839 -1.987849 1.948024 10 6 0 1.796864 -1.429539 0.745333 11 6 0 2.216084 -1.198743 -0.478287 12 1 0 2.503814 -1.715257 1.501465 13 1 0 3.253292 -1.283501 -0.738919 14 1 0 1.527438 -0.919723 -1.252830 15 6 0 -1.386581 0.320566 2.139061 16 1 0 -1.637612 0.033911 3.143033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073314 0.000000 3 H 1.072806 1.837120 0.000000 4 C 2.495920 2.719793 3.480202 0.000000 5 H 2.654467 2.474641 3.713538 1.081160 0.000000 6 H 3.309739 3.660823 4.196385 1.084128 1.754243 7 C 3.355982 3.475696 4.271562 1.555222 2.166813 8 H 3.169228 3.093513 4.034973 2.166813 2.496032 9 H 3.717849 4.091532 4.462920 2.164015 3.050148 10 C 4.705104 4.640555 5.690713 2.541956 2.767243 11 C 5.268640 4.936216 6.294252 3.355982 3.169228 12 H 5.429951 5.500053 6.381698 3.084792 3.460783 13 H 6.294252 5.939687 7.333086 4.271562 4.034973 14 H 4.936216 4.423019 5.939687 3.475696 3.093513 15 C 1.313872 2.079702 2.084590 1.522388 2.139177 16 H 2.066155 3.028585 2.401552 2.230036 3.051440 6 7 8 9 10 6 H 0.000000 7 C 2.164015 0.000000 8 H 3.050148 1.081160 0.000000 9 H 2.494499 1.084128 1.754243 0.000000 10 C 2.756550 1.522388 2.139177 2.147320 0.000000 11 C 3.717849 2.495920 2.654467 3.309739 1.313872 12 H 2.926117 2.230036 3.051440 2.452432 1.073847 13 H 4.462920 3.480202 3.713538 4.196385 2.084590 14 H 4.091532 2.719793 2.474641 3.660823 2.079702 15 C 2.147320 2.541956 2.767243 2.756550 3.890972 16 H 2.452432 3.084792 3.460783 2.926117 4.436922 11 12 13 14 15 11 C 0.000000 12 H 2.066155 0.000000 13 H 1.072806 2.401552 0.000000 14 H 1.073314 3.028585 1.837120 0.000000 15 C 4.705104 4.436922 5.690713 4.640555 0.000000 16 H 5.429951 4.785995 6.381698 5.500053 1.073847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103913 2.632270 0.716701 2 1 0 -0.106119 2.208962 1.680391 3 1 0 0.485993 3.634192 0.683830 4 6 0 -0.594312 0.501471 -0.379564 5 1 0 -1.202989 0.332207 0.497802 6 1 0 -1.205506 0.319980 -1.256397 7 6 0 0.594312 -0.501471 -0.379564 8 1 0 1.202989 -0.332207 0.497802 9 1 0 1.205506 -0.319980 -1.256397 10 6 0 0.103913 -1.942709 -0.382196 11 6 0 -0.103913 -2.632270 0.716701 12 1 0 -0.106198 -2.390640 -1.335275 13 1 0 -0.485993 -3.634192 0.683830 14 1 0 0.106119 -2.208962 1.680391 15 6 0 -0.103913 1.942709 -0.382196 16 1 0 0.106198 2.390640 -1.335275 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157658 1.5470400 1.4667873 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6952623216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.690151393 A.U. after 13 cycles Convg = 0.3137D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775282 0.000583874 0.001149799 2 1 -0.002544589 0.000884224 -0.001539979 3 1 -0.000796663 0.001207872 -0.001967596 4 6 -0.005766713 -0.000906044 0.004267315 5 1 0.001882642 -0.000132100 -0.001346288 6 1 0.001045979 0.001057229 -0.000503422 7 6 0.007121972 -0.000795388 0.000964753 8 1 -0.002242932 0.000584420 -0.000044636 9 1 -0.001300531 -0.000737657 -0.000479292 10 6 -0.006151108 0.001984503 0.002480140 11 6 0.001110587 -0.001004827 0.000144669 12 1 -0.000301459 0.000578972 0.002642924 13 1 -0.000337096 0.000215483 -0.002409356 14 1 0.001446212 0.000494711 -0.002700380 15 6 0.006257771 -0.002118410 -0.002068362 16 1 0.001351210 -0.001896861 0.001409711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121972 RMS 0.002356899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005280501 RMS 0.001794951 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-7.15D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0520D-01 Trust test= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01240 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04112 0.05328 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12635 0.14416 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.21976 Eigenvalues --- 0.22001 0.22416 0.27669 0.28519 0.28750 Eigenvalues --- 0.36762 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37377 Eigenvalues --- 0.53930 0.63643 RFO step: Lambda=-2.12135716D-03 EMin= 2.34239021D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769559 RMS(Int)= 0.00641558 Iteration 2 RMS(Cart)= 0.01013202 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00005035 RMS(Int)= 0.00003479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003479 ClnCor: largest displacement from symmetrization is 2.85D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R2 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R3 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R4 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R5 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R6 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R7 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R8 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R9 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R10 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R11 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R12 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R13 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R14 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R15 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 A1 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A2 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A3 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A4 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A5 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A6 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A7 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A8 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A9 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A10 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A11 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A12 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A13 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A14 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A15 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A16 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A17 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A18 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A19 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A20 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A21 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A22 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A23 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A24 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 D1 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D2 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D3 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D4 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D5 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 D6 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D7 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D8 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D9 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D10 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D11 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D12 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D13 -3.13788 0.00081 0.00024 0.03859 0.03882 -3.09905 D14 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D15 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D16 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D17 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D18 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D19 1.51282 -0.00051 -0.00382 -0.13650 -0.14037 1.37245 D20 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D21 1.51282 -0.00051 -0.00382 -0.13650 -0.14037 1.37245 D22 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D23 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D24 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D25 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D26 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D27 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D28 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D29 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.440927 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365595 0.815545 1.401863 2 1 0 -2.168842 1.266094 0.445499 3 1 0 -3.383381 0.848702 1.741357 4 6 0 0.034525 0.166019 1.680105 5 1 0 0.246278 0.895891 0.907015 6 1 0 0.693784 0.373599 2.517862 7 6 0 0.357829 -1.252483 1.135072 8 1 0 -0.276018 -1.452446 0.278641 9 1 0 0.114229 -1.981894 1.901994 10 6 0 1.815792 -1.371849 0.751075 11 6 0 2.267136 -1.285827 -0.481503 12 1 0 2.505999 -1.518520 1.563998 13 1 0 3.313667 -1.355071 -0.710027 14 1 0 1.605741 -1.153052 -1.318918 15 6 0 -1.409093 0.267377 2.119480 16 1 0 -1.640185 -0.162339 3.079002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075331 0.000000 3 H 1.073426 1.824436 0.000000 4 C 2.501975 2.754857 3.485956 0.000000 5 H 2.659551 2.486534 3.724618 1.084076 0.000000 6 H 3.286422 3.644977 4.177554 1.086071 1.751537 7 C 3.430009 3.633567 4.333500 1.553620 2.163323 8 H 3.282033 3.316788 4.134069 2.163323 2.486430 9 H 3.771648 4.228855 4.502373 2.160814 3.047797 10 C 4.763634 4.788467 5.739591 2.530029 2.762306 11 C 5.424484 5.200917 6.436278 3.430009 3.282033 12 H 5.404311 5.555110 6.349803 2.993215 3.371549 13 H 6.436278 6.185761 7.464339 4.333500 4.134069 14 H 5.200917 4.817978 6.185761 3.633567 3.316788 15 C 1.315431 2.092096 2.092542 1.512401 2.146009 16 H 2.072504 3.042241 2.418725 2.206668 3.065310 6 7 8 9 10 6 H 0.000000 7 C 2.160814 0.000000 8 H 3.047797 1.084076 0.000000 9 H 2.502703 1.086071 1.751537 0.000000 10 C 2.725258 1.512401 2.146009 2.142914 0.000000 11 C 3.771648 2.501975 2.659551 3.286422 1.315431 12 H 2.788207 2.206668 3.065310 2.459577 1.076449 13 H 4.502373 3.485956 3.724618 4.177554 2.092542 14 H 4.228855 2.754857 2.486534 3.644977 2.092096 15 C 2.142914 2.530029 2.762306 2.725258 3.867748 16 H 2.459577 2.993215 3.371549 2.788207 4.338886 11 12 13 14 15 11 C 0.000000 12 H 2.072504 0.000000 13 H 1.073426 2.418725 0.000000 14 H 1.075331 3.042241 1.824436 0.000000 15 C 4.763634 4.338886 5.739591 4.788467 0.000000 16 H 5.404311 4.617933 6.349803 5.555110 1.076449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047643 2.711824 0.679799 2 1 0 -0.284991 2.392072 1.651112 3 1 0 0.450817 3.704842 0.619710 4 6 0 -0.579170 0.517683 -0.346227 5 1 0 -1.189387 0.361859 0.536143 6 1 0 -1.205148 0.336897 -1.215144 7 6 0 0.579170 -0.517683 -0.346227 8 1 0 1.189387 -0.361859 0.536143 9 1 0 1.205148 -0.336897 -1.215144 10 6 0 0.047643 -1.933287 -0.376213 11 6 0 -0.047643 -2.711824 0.679799 12 1 0 -0.282854 -2.291576 -1.335974 13 1 0 -0.450817 -3.704842 0.619710 14 1 0 0.284991 -2.392072 1.651112 15 6 0 -0.047643 1.933287 -0.376213 16 1 0 0.282854 2.291576 -1.335974 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352175 1.4970618 1.4285806 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1378486410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691741026 A.U. after 12 cycles Convg = 0.3790D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736069 0.001546905 -0.000399257 2 1 -0.000024274 -0.000369297 0.000191227 3 1 0.000010594 -0.000260848 0.000015826 4 6 -0.000237143 0.000508454 0.000416678 5 1 -0.000272927 -0.000757248 -0.000079347 6 1 -0.000474558 0.000685436 -0.000100565 7 6 0.000321027 -0.000613763 -0.000092842 8 1 0.000315423 0.000703897 0.000243408 9 1 0.000277384 -0.000437897 -0.000660641 10 6 -0.001676237 -0.000883442 0.001194543 11 6 0.000253295 -0.000940817 -0.001464522 12 1 0.000151660 0.001233865 0.000159131 13 1 0.000035078 0.000203511 0.000160491 14 1 0.000159010 0.000200145 0.000328930 15 6 0.002138989 0.000302489 0.000591944 16 1 -0.000241251 -0.001121389 -0.000505006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138989 RMS 0.000700349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119802 RMS 0.000402982 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.59D-03 DEPred=-1.43D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5511D+00 Trust test= 1.11D+00 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00237 0.00238 0.01257 0.01326 Eigenvalues --- 0.02681 0.02682 0.02697 0.02752 0.04099 Eigenvalues --- 0.04104 0.05380 0.05452 0.08928 0.09149 Eigenvalues --- 0.12468 0.12606 0.15667 0.15998 0.16000 Eigenvalues --- 0.16000 0.16014 0.16017 0.20568 0.21949 Eigenvalues --- 0.22001 0.22439 0.27231 0.28519 0.28950 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37417 Eigenvalues --- 0.53930 0.62802 RFO step: Lambda=-9.50189767D-04 EMin= 1.63812440D-03 Quartic linear search produced a step of 0.63491. Iteration 1 RMS(Cart)= 0.14930240 RMS(Int)= 0.01547009 Iteration 2 RMS(Cart)= 0.02293585 RMS(Int)= 0.00028273 Iteration 3 RMS(Cart)= 0.00038415 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004325 ClnCor: largest displacement from symmetrization is 1.79D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R2 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R3 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R4 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R5 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R6 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R7 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R8 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R9 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R10 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R11 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R12 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R13 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R14 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R15 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 A1 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A2 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12988 A3 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A4 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A5 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A6 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A7 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A8 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A9 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A10 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A11 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A12 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A13 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A14 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A15 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A16 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A17 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A18 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A19 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A20 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12988 A21 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A22 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A23 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A24 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 D1 -0.03576 0.00006 0.00505 -0.00838 -0.00332 -0.03908 D2 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D3 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D4 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D5 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 D6 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D7 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D8 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D9 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D10 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D11 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D12 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D13 -3.09905 0.00029 0.02465 0.00368 0.02832 -3.07073 D14 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15751 D15 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D16 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D17 -0.72821 -0.00074 -0.08623 -0.14787 -0.23409 -0.96231 D18 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D19 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D20 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D21 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D22 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15751 D23 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D24 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D25 -0.72821 -0.00074 -0.08623 -0.14787 -0.23409 -0.96231 D26 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D27 -0.03576 0.00006 0.00505 -0.00838 -0.00332 -0.03908 D28 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D29 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.648003 0.001800 NO RMS Displacement 0.164831 0.001200 NO Predicted change in Energy=-9.515002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388290 0.909663 1.497927 2 1 0 -2.185779 1.545697 0.654970 3 1 0 -3.410676 0.875295 1.823807 4 6 0 -0.001752 0.169979 1.648577 5 1 0 0.186472 0.911236 0.880358 6 1 0 0.645999 0.398902 2.490125 7 6 0 0.375460 -1.233034 1.094617 8 1 0 -0.237033 -1.441651 0.224915 9 1 0 0.140660 -1.980389 1.847293 10 6 0 1.839313 -1.303918 0.746286 11 6 0 2.316148 -1.412984 -0.475969 12 1 0 2.517414 -1.212885 1.578442 13 1 0 3.370438 -1.418670 -0.678682 14 1 0 1.673103 -1.495960 -1.333719 15 6 0 -1.441796 0.210973 2.088822 16 1 0 -1.687816 -0.422508 2.924745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075233 0.000000 3 H 1.073617 1.820987 0.000000 4 C 2.503077 2.765832 3.485533 0.000000 5 H 2.647790 2.465950 3.718987 1.083997 0.000000 6 H 3.232993 3.563972 4.138544 1.086366 1.750714 7 C 3.520245 3.804547 4.394497 1.554865 2.163220 8 H 3.431784 3.592604 4.242253 2.163220 2.478919 9 H 3.856169 4.389445 4.557134 2.164220 3.049353 10 C 4.830893 4.932545 5.785534 2.525078 2.767086 11 C 5.605595 5.504558 6.581923 3.520245 3.431784 12 H 5.345805 5.530153 6.289909 2.874618 3.229939 13 H 6.581923 6.437208 7.583419 4.394497 4.242253 14 H 5.504558 5.300710 6.437208 3.804547 3.592604 15 C 1.316501 2.095454 2.094767 1.506394 2.145229 16 H 2.073922 3.045271 2.421695 2.196010 3.077555 6 7 8 9 10 6 H 0.000000 7 C 2.164220 0.000000 8 H 3.049353 1.083997 0.000000 9 H 2.515875 1.086366 1.750714 0.000000 10 C 2.713774 1.506394 2.145229 2.134303 0.000000 11 C 3.856169 2.503077 2.647790 3.232993 1.316501 12 H 2.632721 2.196010 3.077555 2.512032 1.077308 13 H 4.557134 3.485533 3.718987 4.138544 2.094767 14 H 4.389445 2.765832 2.465950 3.563972 2.095454 15 C 2.134303 2.525078 2.767086 2.713774 3.855252 16 H 2.512032 2.874618 3.229939 2.632721 4.238302 11 12 13 14 15 11 C 0.000000 12 H 2.073922 0.000000 13 H 1.073617 2.421695 0.000000 14 H 1.075233 3.045271 1.820987 0.000000 15 C 4.830893 4.238302 5.785534 4.932545 0.000000 16 H 5.345805 4.485665 6.289909 5.530153 1.077308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028285 2.802655 0.624097 2 1 0 -0.542666 2.594204 1.545014 3 1 0 0.440982 3.765979 0.557404 4 6 0 -0.558440 0.540876 -0.307935 5 1 0 -1.168496 0.413372 0.578983 6 1 0 -1.198541 0.381977 -1.171192 7 6 0 0.558440 -0.540876 -0.307935 8 1 0 1.168496 -0.413372 0.578983 9 1 0 1.198541 -0.381977 -1.171192 10 6 0 -0.028285 -1.927419 -0.357705 11 6 0 0.028285 -2.802655 0.624097 12 1 0 -0.562439 -2.171166 -1.260954 13 1 0 -0.440982 -3.765979 0.557404 14 1 0 0.542666 -2.594204 1.545014 15 6 0 0.028285 1.927419 -0.357705 16 1 0 0.562439 2.171166 -1.260954 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994479 1.4366220 1.3887623 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5415066429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692481293 A.U. after 12 cycles Convg = 0.5122D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483023 0.000347204 -0.000538172 2 1 0.000728956 -0.000395642 0.000374042 3 1 0.000418141 0.000069679 0.000995601 4 6 0.001967747 0.000089371 -0.000088438 5 1 -0.000715269 -0.000094963 0.000175134 6 1 0.000218536 -0.000078534 0.000283088 7 6 -0.001794507 -0.000306862 0.000757244 8 1 0.000724430 0.000083462 -0.000139768 9 1 -0.000057208 -0.000124001 0.000339728 10 6 0.001217721 0.002095575 -0.001339545 11 6 0.000140168 0.000083226 -0.000785441 12 1 0.000072566 -0.000612045 -0.000286998 13 1 0.000059460 -0.000669273 0.000848208 14 1 -0.000423503 0.000012167 0.000805179 15 6 -0.001971096 -0.001149765 -0.001568910 16 1 -0.000103119 0.000650402 0.000169048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095575 RMS 0.000799644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001168907 RMS 0.000477047 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.40D-04 DEPred=-9.52D-04 R= 7.78D-01 SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3049D+00 Trust test= 7.78D-01 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00237 0.00242 0.01265 0.01586 Eigenvalues --- 0.02681 0.02681 0.02694 0.03008 0.04106 Eigenvalues --- 0.04128 0.05380 0.05449 0.08920 0.09122 Eigenvalues --- 0.12600 0.12664 0.15803 0.15989 0.16000 Eigenvalues --- 0.16000 0.16013 0.16065 0.20548 0.21943 Eigenvalues --- 0.22003 0.22465 0.27565 0.28519 0.28986 Eigenvalues --- 0.37087 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37279 0.37421 Eigenvalues --- 0.53930 0.63129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.46063860D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94978 0.05022 Iteration 1 RMS(Cart)= 0.04981753 RMS(Int)= 0.00116240 Iteration 2 RMS(Cart)= 0.00222030 RMS(Int)= 0.00009224 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00009223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009223 ClnCor: largest displacement from symmetrization is 6.23D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R2 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R3 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R4 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R5 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R6 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R7 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R8 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R9 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R10 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R11 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R12 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R13 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R14 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R15 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 A1 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A2 2.12988 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A3 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A4 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A5 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A6 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A7 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A8 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A9 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A10 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A11 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A12 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A13 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A14 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A15 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A16 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A17 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A18 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A19 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A20 2.12988 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A21 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A22 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A23 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A24 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 D1 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D2 -3.13076 -0.00042 -0.00130 -0.02330 -0.02457 3.12785 D3 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D4 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D5 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 D6 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D7 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D8 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D9 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D10 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D11 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D12 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D13 -3.07073 -0.00046 -0.00142 -0.01790 -0.01933 -3.09006 D14 0.15751 -0.00034 0.01030 -0.08929 -0.07900 0.07851 D15 -3.03207 0.00036 0.01170 -0.04414 -0.03242 -3.06448 D16 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D17 -0.96231 0.00028 0.01176 -0.04457 -0.03280 -0.99510 D18 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D19 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D20 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D21 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D22 0.15751 -0.00034 0.01030 -0.08929 -0.07900 0.07851 D23 -3.03207 0.00036 0.01170 -0.04414 -0.03242 -3.06448 D24 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D25 -0.96231 0.00028 0.01176 -0.04457 -0.03280 -0.99510 D26 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D27 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D28 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D29 -3.13076 -0.00042 -0.00130 -0.02330 -0.02457 3.12785 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.178877 0.001800 NO RMS Displacement 0.049834 0.001200 NO Predicted change in Energy=-1.581451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398873 0.932684 1.518962 2 1 0 -2.179660 1.616463 0.719482 3 1 0 -3.418199 0.906103 1.854640 4 6 0 -0.018518 0.166101 1.645628 5 1 0 0.162286 0.915999 0.884760 6 1 0 0.614437 0.400854 2.497427 7 6 0 0.389563 -1.225813 1.087282 8 1 0 -0.214355 -1.444522 0.214695 9 1 0 0.171556 -1.981504 1.837420 10 6 0 1.855106 -1.263733 0.734555 11 6 0 2.331504 -1.441998 -0.478575 12 1 0 2.534340 -1.130588 1.559723 13 1 0 3.386294 -1.459939 -0.677344 14 1 0 1.686016 -1.590618 -1.324762 15 6 0 -1.466736 0.182271 2.065240 16 1 0 -1.722895 -0.482016 2.873383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074605 0.000000 3 H 1.073505 1.824054 0.000000 4 C 2.503953 2.762577 3.485558 0.000000 5 H 2.638565 2.450037 3.709534 1.083493 0.000000 6 H 3.212518 3.527857 4.114682 1.086878 1.752288 7 C 3.552580 3.848989 4.430909 1.554254 2.163337 8 H 3.482002 3.672447 4.298776 2.163337 2.482520 9 H 3.898847 4.441101 4.607050 2.164514 3.050111 10 C 4.851378 4.957327 5.811241 2.526845 2.763952 11 C 5.657360 5.580334 6.634497 3.552580 3.482002 12 H 5.347461 5.520335 6.298239 2.864589 3.204799 13 H 6.634497 6.511161 7.636113 4.430909 4.298776 14 H 5.580334 5.422892 6.511161 3.848989 3.672447 15 C 1.315453 2.091945 2.092007 1.507870 2.141403 16 H 2.071902 3.041634 2.416354 2.198258 3.076196 6 7 8 9 10 6 H 0.000000 7 C 2.164514 0.000000 8 H 3.050111 1.083493 0.000000 9 H 2.511451 1.086878 1.752288 0.000000 10 C 2.723569 1.507870 2.141403 2.136784 0.000000 11 C 3.898847 2.503953 2.638565 3.212518 1.315453 12 H 2.628808 2.198258 3.076196 2.526643 1.077028 13 H 4.607050 3.485558 3.709534 4.114682 2.092007 14 H 4.441101 2.762577 2.450037 3.527857 2.091945 15 C 2.136784 2.526845 2.763952 2.723569 3.859570 16 H 2.526643 2.864589 3.204799 2.628808 4.241198 11 12 13 14 15 11 C 0.000000 12 H 2.071902 0.000000 13 H 1.073505 2.416354 0.000000 14 H 1.074605 3.041634 1.824054 0.000000 15 C 4.851378 4.241198 5.811241 4.957327 0.000000 16 H 5.347461 4.502266 6.298239 5.520335 1.077028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489397 2.786023 0.610921 2 1 0 -0.106268 2.709363 1.502033 3 1 0 1.123604 3.648982 0.536786 4 6 0 -0.432238 0.645830 -0.305564 5 1 0 -1.058023 0.649087 0.578936 6 1 0 -1.086895 0.628892 -1.172998 7 6 0 0.432238 -0.645830 -0.305564 8 1 0 1.058023 -0.649087 0.578936 9 1 0 1.086895 -0.628892 -1.172998 10 6 0 -0.432238 -1.880756 -0.341782 11 6 0 -0.489397 -2.786023 0.610921 12 1 0 -1.035426 -1.998873 -1.226204 13 1 0 -1.123604 -3.648982 0.536786 14 1 0 0.106268 -2.709363 1.502033 15 6 0 0.432238 1.880756 -0.341782 16 1 0 1.035426 1.998873 -1.226204 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403196 1.4171878 1.3751005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2787511629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692562086 A.U. after 12 cycles Convg = 0.6675D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616510 0.001075422 -0.000149800 2 1 0.000009275 -0.000317845 -0.000299584 3 1 0.000038991 -0.000401055 -0.000174920 4 6 0.000065363 -0.001485496 -0.001057149 5 1 -0.000083716 0.000169826 0.000004637 6 1 -0.000309792 -0.000111881 0.000179575 7 6 -0.000311459 0.001794453 0.000107076 8 1 0.000051792 -0.000129747 -0.000127882 9 1 0.000369737 0.000036624 0.000051849 10 6 0.000267130 -0.001779643 0.000963018 11 6 0.000325328 -0.000709864 -0.000974326 12 1 0.000003192 0.000597504 -0.000036323 13 1 -0.000054186 0.000420131 0.000116260 14 1 -0.000094888 0.000425326 -0.000030929 15 6 0.000444440 0.000886318 0.001784042 16 1 -0.000104697 -0.000470071 -0.000355544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794453 RMS 0.000644601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000935569 RMS 0.000328103 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.08D-05 DEPred=-1.58D-04 R= 5.11D-01 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8020D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22661 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05701981D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66870 0.30657 0.02473 Iteration 1 RMS(Cart)= 0.01775176 RMS(Int)= 0.00016390 Iteration 2 RMS(Cart)= 0.00025550 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R2 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R3 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R4 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R5 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R6 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R7 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R8 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R9 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R10 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R11 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R12 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R13 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R14 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R15 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 A1 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A2 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A3 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A4 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A5 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A6 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A7 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A8 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A9 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A10 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A11 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A12 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A13 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A14 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A15 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A16 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A17 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A18 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A19 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A20 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A21 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A22 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A23 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A24 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 D1 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D2 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D3 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D4 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D5 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 D6 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D7 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D8 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D9 1.13587 -0.00014 0.00425 -0.00771 -0.00346 1.13241 D10 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D11 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D12 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D13 -3.09006 0.00019 0.00570 -0.00569 0.00002 -3.09004 D14 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D15 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D16 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D17 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D18 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00705 D19 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D20 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00705 D21 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D22 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D23 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D24 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D25 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D26 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D27 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D28 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D29 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.070187 0.001800 NO RMS Displacement 0.017719 0.001200 NO Predicted change in Energy=-4.048229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395473 0.927857 1.508852 2 1 0 -2.177278 1.589975 0.691040 3 1 0 -3.416222 0.900707 1.839776 4 6 0 -0.013649 0.164989 1.650597 5 1 0 0.170012 0.914284 0.889719 6 1 0 0.620697 0.396308 2.502177 7 6 0 0.387605 -1.228356 1.093554 8 1 0 -0.218759 -1.446976 0.222556 9 1 0 0.168763 -1.981311 1.846056 10 6 0 1.853167 -1.276836 0.737388 11 6 0 2.324721 -1.432923 -0.481526 12 1 0 2.535603 -1.156532 1.561874 13 1 0 3.378752 -1.447558 -0.683961 14 1 0 1.675148 -1.553476 -1.329079 15 6 0 -1.461885 0.191719 2.073648 16 1 0 -1.719337 -0.462124 2.889845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.073395 1.824737 0.000000 4 C 2.505024 2.762721 3.486341 0.000000 5 H 2.639170 2.450673 3.709968 1.083564 0.000000 6 H 3.219708 3.540299 4.121881 1.086780 1.752552 7 C 3.545031 3.831922 4.422539 1.553290 2.163285 8 H 3.468785 3.643946 4.283781 2.163285 2.484310 9 H 3.892591 4.426291 4.599802 2.162887 3.049435 10 C 4.848377 4.946234 5.807186 2.529389 2.767169 11 C 5.640489 5.548046 6.617605 3.545031 3.468785 12 H 5.353783 5.523848 6.303466 2.872799 3.214980 13 H 6.617605 6.479715 7.619400 4.422539 4.283781 14 H 5.548046 5.366875 6.479715 3.831922 3.643946 15 C 1.316237 2.092488 2.092078 1.508998 2.141699 16 H 2.072764 3.042295 2.416479 2.199631 3.076466 6 7 8 9 10 6 H 0.000000 7 C 2.162887 0.000000 8 H 3.049435 1.083564 0.000000 9 H 2.507550 1.086780 1.752552 0.000000 10 C 2.726329 1.508998 2.141699 2.136034 0.000000 11 C 3.892591 2.505024 2.639170 3.219708 1.316237 12 H 2.638626 2.199631 3.076466 2.522488 1.077019 13 H 4.599802 3.486341 3.709968 4.121881 2.092078 14 H 4.426291 2.762721 2.450673 3.540299 2.092488 15 C 2.136034 2.529389 2.767169 2.726329 3.864171 16 H 2.522488 2.872799 3.214980 2.638626 4.249660 11 12 13 14 15 11 C 0.000000 12 H 2.072764 0.000000 13 H 1.073395 2.416479 0.000000 14 H 1.074627 3.042295 1.824737 0.000000 15 C 4.848377 4.249660 5.807186 4.946234 0.000000 16 H 5.353783 4.511122 6.303466 5.523848 1.077019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050958 2.819784 0.619102 2 1 0 -0.598690 2.615800 1.520881 3 1 0 0.407517 3.787842 0.549526 4 6 0 -0.550433 0.547906 -0.310542 5 1 0 -1.166021 0.428186 0.573103 6 1 0 -1.187294 0.402845 -1.179137 7 6 0 0.550433 -0.547906 -0.310542 8 1 0 1.166021 -0.428186 0.573103 9 1 0 1.187294 -0.402845 -1.179137 10 6 0 -0.050958 -1.931413 -0.346760 11 6 0 0.050958 -2.819784 0.619102 12 1 0 -0.610525 -2.171362 -1.235174 13 1 0 -0.407517 -3.787842 0.549526 14 1 0 0.598690 -2.615800 1.520881 15 6 0 0.050958 1.931413 -0.346760 16 1 0 0.610525 2.171362 -1.235174 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826503 1.4225600 1.3775740 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2732065091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692600902 A.U. after 12 cycles Convg = 0.6919D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113750 -0.000174351 -0.000141061 2 1 0.000041877 0.000071648 0.000097084 3 1 0.000022762 -0.000027223 0.000026494 4 6 0.000058585 -0.000376229 -0.000309845 5 1 -0.000015012 0.000071475 0.000018157 6 1 -0.000075552 0.000077568 0.000076823 7 6 -0.000134702 0.000471788 0.000015991 8 1 0.000011048 -0.000066498 -0.000033461 9 1 0.000089699 -0.000095329 -0.000022207 10 6 0.000003321 -0.000163600 -0.000005311 11 6 -0.000137999 0.000204794 0.000047445 12 1 -0.000004958 -0.000018935 0.000024670 13 1 -0.000004545 0.000004353 0.000043835 14 1 -0.000004494 -0.000118579 0.000047235 15 6 0.000018213 0.000136566 0.000088443 16 1 0.000018008 0.000002552 0.000025709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471788 RMS 0.000124763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285112 RMS 0.000075769 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-4.05D-05 R= 9.59D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.4000D+00 2.3441D-01 Trust test= 9.59D-01 RLast= 7.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00246 0.01260 0.01758 Eigenvalues --- 0.02681 0.02681 0.02837 0.03870 0.04089 Eigenvalues --- 0.04286 0.05371 0.05418 0.08624 0.08962 Eigenvalues --- 0.12623 0.12652 0.14895 0.15927 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.20454 0.21956 Eigenvalues --- 0.22000 0.22765 0.27654 0.28519 0.29309 Eigenvalues --- 0.37084 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37284 0.37383 Eigenvalues --- 0.53930 0.64514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.89210734D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07311 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00267973 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 2.12D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R2 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R3 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R4 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R5 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R6 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R7 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R8 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R9 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R10 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R11 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R12 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R13 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R14 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R15 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 A1 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A2 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A3 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A4 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A5 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A6 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A7 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A8 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A9 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A10 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A11 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A12 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A13 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A14 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A15 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A16 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A17 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A18 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A19 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A20 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A21 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A22 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A23 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A24 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 D1 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D2 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D3 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D4 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D5 -1.06234 0.00003 0.00066 0.00137 0.00204 -1.06030 D6 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D7 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D8 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D9 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D10 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D11 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D12 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D13 -3.09004 0.00007 0.00106 0.00207 0.00313 -3.08692 D14 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D15 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D16 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D17 -0.98423 -0.00005 -0.00159 -0.00114 -0.00273 -0.98697 D18 -2.00705 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D19 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D20 -2.00705 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D21 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D22 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D23 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D24 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D25 -0.98423 -0.00005 -0.00159 -0.00114 -0.00273 -0.98697 D26 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D27 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D28 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D29 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.009884 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-1.718971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395662 0.927983 1.510510 2 1 0 -2.177581 1.593442 0.695425 3 1 0 -3.416063 0.899929 1.842349 4 6 0 -0.014149 0.165338 1.648578 5 1 0 0.168192 0.915230 0.887911 6 1 0 0.620146 0.397329 2.500063 7 6 0 0.387107 -1.227450 1.091716 8 1 0 -0.218082 -1.446488 0.219953 9 1 0 0.168170 -1.980896 1.843755 10 6 0 1.852933 -1.276436 0.737689 11 6 0 2.325602 -1.433919 -0.480510 12 1 0 2.534320 -1.153977 1.562751 13 1 0 3.379860 -1.448369 -0.681645 14 1 0 1.676855 -1.558706 -1.328044 15 6 0 -1.461603 0.191257 2.073535 16 1 0 -1.718181 -0.464521 2.888480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073370 1.824893 0.000000 4 C 2.504454 2.761960 3.485712 0.000000 5 H 2.638397 2.449423 3.709187 1.083606 0.000000 6 H 3.218060 3.537610 4.120216 1.086820 1.752574 7 C 3.544726 3.833028 4.421910 1.552727 2.163456 8 H 3.470663 3.647861 4.285432 2.163456 2.484570 9 H 3.891769 4.426863 4.598466 2.162789 3.049785 10 C 4.848429 4.948033 5.806819 2.528720 2.768451 11 C 5.642081 5.552153 6.618855 3.544726 3.470663 12 H 5.351823 5.522914 6.301093 2.871002 3.214901 13 H 6.618855 6.483371 7.620343 4.421910 4.285432 14 H 5.552153 5.374676 6.483371 3.833028 3.647861 15 C 1.316141 2.092352 2.091788 1.508768 2.141511 16 H 2.072884 3.042327 2.416386 2.199500 3.076425 6 7 8 9 10 6 H 0.000000 7 C 2.162789 0.000000 8 H 3.049785 1.083606 0.000000 9 H 2.508182 1.086820 1.752574 0.000000 10 C 2.725291 1.508768 2.141511 2.134964 0.000000 11 C 3.891769 2.504454 2.638397 3.218060 1.316141 12 H 2.636127 2.199500 3.076425 2.522187 1.077039 13 H 4.598466 3.485712 3.709187 4.120216 2.091788 14 H 4.426863 2.761960 2.449423 3.537610 2.092352 15 C 2.134964 2.528720 2.768451 2.725291 3.863256 16 H 2.522187 2.871002 3.214901 2.636127 4.247111 11 12 13 14 15 11 C 0.000000 12 H 2.072884 0.000000 13 H 1.073370 2.416386 0.000000 14 H 1.074597 3.042327 1.824893 0.000000 15 C 4.848429 4.247111 5.806819 4.948033 0.000000 16 H 5.351823 4.507402 6.301093 5.522914 1.077039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051239 2.820575 0.617537 2 1 0 -0.602235 2.618988 1.517829 3 1 0 0.407707 3.788295 0.546762 4 6 0 -0.550178 0.547763 -0.308571 5 1 0 -1.165686 0.429473 0.575374 6 1 0 -1.187582 0.402981 -1.176863 7 6 0 0.550178 -0.547763 -0.308571 8 1 0 1.165686 -0.429473 0.575374 9 1 0 1.187582 -0.402981 -1.176863 10 6 0 -0.051239 -1.930948 -0.346979 11 6 0 0.051239 -2.820575 0.617537 12 1 0 -0.612259 -2.168941 -1.235026 13 1 0 -0.407707 -3.788295 0.546762 14 1 0 0.602235 -2.618988 1.517829 15 6 0 0.051239 1.930948 -0.346979 16 1 0 0.612259 2.168941 -1.235026 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120043 1.4222008 1.3776493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974716957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692602200 A.U. after 9 cycles Convg = 0.3366D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032943 0.000044669 0.000094357 2 1 -0.000010328 -0.000036136 -0.000020153 3 1 -0.000017380 -0.000002113 -0.000015649 4 6 0.000030722 -0.000132769 -0.000012036 5 1 0.000009063 0.000003420 0.000008462 6 1 0.000050791 0.000024578 0.000006565 7 6 -0.000013452 0.000111088 0.000078707 8 1 -0.000004779 -0.000008798 0.000008075 9 1 -0.000045611 -0.000031082 0.000013436 10 6 0.000023043 0.000082297 -0.000096062 11 6 0.000006088 -0.000093670 0.000056326 12 1 -0.000009974 -0.000007106 -0.000001217 13 1 0.000008783 0.000012906 -0.000017542 14 1 0.000005435 0.000042279 0.000001264 15 6 -0.000074660 -0.000017496 -0.000103206 16 1 0.000009316 0.000007932 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132769 RMS 0.000047057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120086 RMS 0.000024458 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.30D-06 DEPred=-1.72D-06 R= 7.56D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.4986D-02 Trust test= 7.56D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00246 0.01260 0.01919 Eigenvalues --- 0.02681 0.02681 0.02949 0.04088 0.04220 Eigenvalues --- 0.04418 0.05368 0.05516 0.08430 0.08965 Eigenvalues --- 0.12623 0.12717 0.14876 0.15890 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.20672 0.21955 Eigenvalues --- 0.22000 0.22688 0.27163 0.28519 0.29003 Eigenvalues --- 0.37035 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37277 0.37508 Eigenvalues --- 0.53930 0.64054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00512864D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82811 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042477 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 4.47D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R2 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R3 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R4 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R5 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R6 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R7 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R8 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R9 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R10 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R11 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R12 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R13 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R14 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R15 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 A1 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A2 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A3 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A4 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A5 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A6 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A7 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A8 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A9 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A10 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A11 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A12 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A13 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A14 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A15 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A16 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A17 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A18 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A19 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A20 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A21 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A22 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A23 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A24 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 D1 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D2 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D3 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D4 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D5 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D6 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D7 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D8 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D9 1.13308 0.00003 -0.00022 0.00016 -0.00006 1.13302 D10 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D11 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D12 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D13 -3.08692 -0.00003 -0.00062 -0.00004 -0.00066 -3.08758 D14 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D15 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D16 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D17 -0.98697 0.00000 -0.00034 -0.00010 -0.00044 -0.98740 D18 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D19 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D20 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D21 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D22 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D23 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D24 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D25 -0.98697 0.00000 -0.00034 -0.00010 -0.00044 -0.98740 D26 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D27 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D28 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D29 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688828D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5527 -DE/DX = -0.0001 ! ! R7 R(4,15) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5088 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(10,12) 1.077 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0746 -DE/DX = 0.0 ! ! R15 R(15,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3343 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.809 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8563 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.7007 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.9966 -DE/DX = 0.0 ! ! A6 A(5,4,15) 110.32 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.7614 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.6073 -DE/DX = 0.0 ! ! A9 A(7,4,15) 111.367 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.9966 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.7614 -DE/DX = 0.0 ! ! A12 A(4,7,10) 111.367 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.7007 -DE/DX = 0.0 ! ! A14 A(8,7,10) 110.32 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.6073 -DE/DX = 0.0 ! ! A16 A(7,10,11) 124.7489 -DE/DX = 0.0 ! ! A17 A(7,10,12) 115.5438 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6988 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8563 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.809 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3343 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.7489 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.6988 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5438 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -1.0947 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.9876 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.1325 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.2396 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -60.7509 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -177.915 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) 61.1909 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -177.915 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 64.9209 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -55.9732 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) 61.1909 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -55.9732 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) -176.8672 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 6.0863 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -174.9795 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 124.5169 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -56.5489 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -115.0858 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 63.8484 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) -115.0858 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) 63.8484 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) 6.0863 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) -174.9795 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) 124.5169 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) -56.5489 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) 179.1325 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) -1.0947 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 0.2396 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395662 0.927983 1.510510 2 1 0 -2.177581 1.593442 0.695425 3 1 0 -3.416063 0.899929 1.842349 4 6 0 -0.014149 0.165338 1.648578 5 1 0 0.168192 0.915230 0.887911 6 1 0 0.620146 0.397329 2.500063 7 6 0 0.387107 -1.227450 1.091716 8 1 0 -0.218082 -1.446488 0.219953 9 1 0 0.168170 -1.980896 1.843755 10 6 0 1.852933 -1.276436 0.737689 11 6 0 2.325602 -1.433919 -0.480510 12 1 0 2.534320 -1.153977 1.562751 13 1 0 3.379860 -1.448369 -0.681645 14 1 0 1.676855 -1.558706 -1.328044 15 6 0 -1.461603 0.191257 2.073535 16 1 0 -1.718181 -0.464521 2.888480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073370 1.824893 0.000000 4 C 2.504454 2.761960 3.485712 0.000000 5 H 2.638397 2.449423 3.709187 1.083606 0.000000 6 H 3.218060 3.537610 4.120216 1.086820 1.752574 7 C 3.544726 3.833028 4.421910 1.552727 2.163456 8 H 3.470663 3.647861 4.285432 2.163456 2.484570 9 H 3.891769 4.426863 4.598466 2.162789 3.049785 10 C 4.848429 4.948033 5.806819 2.528720 2.768451 11 C 5.642081 5.552153 6.618855 3.544726 3.470663 12 H 5.351823 5.522914 6.301093 2.871002 3.214901 13 H 6.618855 6.483371 7.620343 4.421910 4.285432 14 H 5.552153 5.374676 6.483371 3.833028 3.647861 15 C 1.316141 2.092352 2.091788 1.508768 2.141511 16 H 2.072884 3.042327 2.416386 2.199500 3.076425 6 7 8 9 10 6 H 0.000000 7 C 2.162789 0.000000 8 H 3.049785 1.083606 0.000000 9 H 2.508182 1.086820 1.752574 0.000000 10 C 2.725291 1.508768 2.141511 2.134964 0.000000 11 C 3.891769 2.504454 2.638397 3.218060 1.316141 12 H 2.636127 2.199500 3.076425 2.522187 1.077039 13 H 4.598466 3.485712 3.709187 4.120216 2.091788 14 H 4.426863 2.761960 2.449423 3.537610 2.092352 15 C 2.134964 2.528720 2.768451 2.725291 3.863256 16 H 2.522187 2.871002 3.214901 2.636127 4.247111 11 12 13 14 15 11 C 0.000000 12 H 2.072884 0.000000 13 H 1.073370 2.416386 0.000000 14 H 1.074597 3.042327 1.824893 0.000000 15 C 4.848429 4.247111 5.806819 4.948033 0.000000 16 H 5.351823 4.507402 6.301093 5.522914 1.077039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051239 2.820575 0.617537 2 1 0 -0.602235 2.618988 1.517829 3 1 0 0.407707 3.788295 0.546762 4 6 0 -0.550178 0.547763 -0.308571 5 1 0 -1.165686 0.429473 0.575374 6 1 0 -1.187582 0.402981 -1.176863 7 6 0 0.550178 -0.547763 -0.308571 8 1 0 1.165686 -0.429473 0.575374 9 1 0 1.187582 -0.402981 -1.176863 10 6 0 -0.051239 -1.930948 -0.346979 11 6 0 0.051239 -2.820575 0.617537 12 1 0 -0.612259 -2.168941 -1.235026 13 1 0 -0.407707 -3.788295 0.546762 14 1 0 0.602235 -2.618988 1.517829 15 6 0 0.051239 1.930948 -0.346979 16 1 0 0.612259 2.168941 -1.235026 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120043 1.4222008 1.3776493 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50739 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194416 0.399771 0.396083 -0.079812 0.001733 0.000972 2 H 0.399771 0.468190 -0.021610 -0.001869 0.002199 0.000058 3 H 0.396083 -0.021610 0.466471 0.002632 0.000057 -0.000062 4 C -0.079812 -0.001869 0.002632 5.464790 0.389217 0.385486 5 H 0.001733 0.002199 0.000057 0.389217 0.487981 -0.022494 6 H 0.000972 0.000058 -0.000062 0.385486 -0.022494 0.512178 7 C 0.000816 0.000054 -0.000068 0.233800 -0.042642 -0.050081 8 H 0.000845 0.000054 -0.000009 -0.042642 -0.001118 0.003072 9 H 0.000193 0.000004 0.000000 -0.050081 0.003072 -0.000959 10 C -0.000035 -0.000002 0.000001 -0.081837 0.000416 0.000341 11 C 0.000000 0.000000 0.000000 0.000816 0.000845 0.000193 12 H 0.000000 0.000000 0.000000 -0.000070 0.000190 0.001576 13 H 0.000000 0.000000 0.000000 -0.000068 -0.000009 0.000000 14 H 0.000000 0.000000 0.000000 0.000054 0.000054 0.000004 15 C 0.545254 -0.054727 -0.051333 0.272528 -0.047366 -0.048143 16 H -0.040744 0.002313 -0.002132 -0.040283 0.002133 -0.000489 7 8 9 10 11 12 1 C 0.000816 0.000845 0.000193 -0.000035 0.000000 0.000000 2 H 0.000054 0.000054 0.000004 -0.000002 0.000000 0.000000 3 H -0.000068 -0.000009 0.000000 0.000001 0.000000 0.000000 4 C 0.233800 -0.042642 -0.050081 -0.081837 0.000816 -0.000070 5 H -0.042642 -0.001118 0.003072 0.000416 0.000845 0.000190 6 H -0.050081 0.003072 -0.000959 0.000341 0.000193 0.001576 7 C 5.464790 0.389217 0.385486 0.272528 -0.079812 -0.040283 8 H 0.389217 0.487981 -0.022494 -0.047366 0.001733 0.002133 9 H 0.385486 -0.022494 0.512178 -0.048143 0.000972 -0.000489 10 C 0.272528 -0.047366 -0.048143 5.269596 0.545254 0.397897 11 C -0.079812 0.001733 0.000972 0.545254 5.194416 -0.040744 12 H -0.040283 0.002133 -0.000489 0.397897 -0.040744 0.460041 13 H 0.002632 0.000057 -0.000062 -0.051333 0.396083 -0.002132 14 H -0.001869 0.002199 0.000058 -0.054727 0.399771 0.002313 15 C -0.081837 0.000416 0.000341 0.004569 -0.000035 -0.000063 16 H -0.000070 0.000190 0.001576 -0.000063 0.000000 0.000002 13 14 15 16 1 C 0.000000 0.000000 0.545254 -0.040744 2 H 0.000000 0.000000 -0.054727 0.002313 3 H 0.000000 0.000000 -0.051333 -0.002132 4 C -0.000068 0.000054 0.272528 -0.040283 5 H -0.000009 0.000054 -0.047366 0.002133 6 H 0.000000 0.000004 -0.048143 -0.000489 7 C 0.002632 -0.001869 -0.081837 -0.000070 8 H 0.000057 0.002199 0.000416 0.000190 9 H -0.000062 0.000058 0.000341 0.001576 10 C -0.051333 -0.054727 0.004569 -0.000063 11 C 0.396083 0.399771 -0.000035 0.000000 12 H -0.002132 0.002313 -0.000063 0.000002 13 H 0.466471 -0.021610 0.000001 0.000000 14 H -0.021610 0.468190 -0.000002 0.000000 15 C 0.000001 -0.000002 5.269596 0.397897 16 H 0.000000 0.000000 0.397897 0.460041 Mulliken atomic charges: 1 1 C -0.419491 2 H 0.205564 3 H 0.209971 4 C -0.452661 5 H 0.225730 6 H 0.218351 7 C -0.452661 8 H 0.225730 9 H 0.218351 10 C -0.207093 11 C -0.419491 12 H 0.219629 13 H 0.209971 14 H 0.205564 15 C -0.207093 16 H 0.219629 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003956 4 C -0.008580 7 C -0.008580 10 C 0.012536 11 C -0.003956 15 C 0.012536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2027 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7771 YY= -39.1232 ZZ= -37.1284 XY= 1.8381 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7675 YY= -0.1136 ZZ= 1.8812 XY= 1.8381 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0850 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5284 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6050 XYZ= -5.1230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3820 YYYY= -982.7549 ZZZZ= -120.6591 XXXY= 10.8177 XXXZ= 0.0000 YYYX= 48.9258 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1856 XXZZ= -33.6326 YYZZ= -185.2435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9473 N-N= 2.132974716957D+02 E-N=-9.647756545933D+02 KE= 2.312827645413D+02 Symmetry A KE= 1.169393145658D+02 Symmetry B KE= 1.143434499755D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|CWJ10|04-Mar-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,-2.3956617118,0.927 982957,1.5105099638|H,-2.1775812232,1.5934424709,0.6954246592|H,-3.416 0633002,0.8999287494,1.8423486391|C,-0.0141493796,0.1653377089,1.64857 83824|H,0.1681919408,0.9152304342,0.8879113934|H,0.6201464174,0.397328 8588,2.500062853|C,0.3871065706,-1.227450351,1.0917161899|H,-0.2180819 963,-1.4464879569,0.219953005|H,0.1681703698,-1.9808963994,1.843755316 2|C,1.8529326044,-1.2764356938,0.7376892114|C,2.325602417,-1.433919411 6,-0.480510267|H,2.5343203738,-1.1539765852,1.5627511891|H,3.379860135 7,-1.4483692057,-0.6816450792|H,1.6768547642,-1.5587064468,-1.32804445 31|C,-1.461602641,0.191257322,2.0735346818|H,-1.7181805185,-0.46452086 98,2.8884798017||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926022|RM SD=3.366e-009|RMSF=4.706e-005|Dipole=0.0190769,-0.0239497,0.0736477|Qu adrupole=0.8232768,-1.8220681,0.9987913,0.1223788,0.1888216,-1.079038| PG=C02 [X(C6H10)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 12:55:57 2013.